Details of the Probe

General Information of Probe

Probe ID
LDPC0490
Probe Name
C257
Synonyms
Z4282859747
Probe Type
PAL-AfBPP Probe
Structure
2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 350.4
Lipid-water partition coefficient (xlogp) 1.4
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C18H18N6O2
IUPAC Name
1-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]phenyl]pyrazole-3-carboxamide
Canonical SMILES
C#CCCC1(N=N1)CCC(=O)NC2=CC=CC=C2N3C=CC(=N3)C(=O)N
InChI
InChI=1S/C18H18N6O2/c1-2-3-10-18(22-23-18)11-8-16(25)20-13-6-4-5-7-15(13)24-12-9-14(21-24)17(19)26/h1,4-7,9,12H,3,8,10-11H2,(H2,19,26)(H,20,25)
InChIKey
NUPUEKGCMLKVRW-UHFFFAOYSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

6 Enzyme Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Bifunctional glutamate/proline--tRNA ligase (EPRS1) LDTP02222 8.46  LDD1930 
Dihydrofolate reductase (DHFR) LDTP01769 7.36  LDD1930 
Epoxide hydrolase 1 (EPHX1) LDTP02175 5.50  LDD1930 
Ferrochelatase, mitochondrial (FECH) LDTP03198 12.64  LDD1930 
Histone-lysine N-methyltransferase SMYD3 (SMYD3) LDTP12020 11.88  LDD1930 
Serum paraoxonase/arylesterase 2 (PON2) LDTP06333 5.35  LDD1930 
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⏷ Show the Full List of 6 Enzyme
3 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Mitochondrial import inner membrane translocase subunit Tim17-A (TIMM17A) LDTP10913 7.26  LDD1930 
Mitochondrial S-adenosylmethionine carrier protein (SLC25A26) LDTP07885 6.50  LDD1930 
Solute carrier family 35 member F2 (SLC35F2) LDTP17641 5.28  LDD1930 
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Full Information of The Labelling Profiles of This Probe

Quantification: AfBPP Probe vs Negative Probe
  
Experiment 1 Reporting the Labelling Profiles of This Probe
REF [1]
Probe concentration
Probe:50uM; negative probe:50uM
Quantitative Method
TMT
In Vitro Experiment Model
Model Type
Living cell
Derived Tissue
Peripheral blood
Disease Model
Normal
Model Name
Human normal cells (HEK-293T)
Note
Negative probe:C#CCCC1(CCC(NC)=O)N=N1
Interaction Atlas ID
 LDD1930 
Download The Altas

References

1 Large-scale chemoproteomics expedites ligand discovery and predicts ligand behavior in cells. Science. 2024 Apr 26;384(6694):eadk5864. doi: 10.1126/science.adk5864. Epub 2024 Apr 26.
Mass spectrometry data entry: PXD041587